(E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate

C15H15N2O3- — CID 6998653

IUPAC(E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate
SMILESC[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/C(=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-10(17-14(18)6-7-15(19)20)8-11-9-16-13-5-3-2-4-12(11)13/h2-7,9-10,16H,8H2,1H3,(H,17,18)(H,19,20)/p-1/b7-6+/t10-/m1/s1
InChIKeySLQNRQHXRVCIEX-VQCYPWCPSA-M
MW271.30 g/mol
LogP0.52
Rot. Bonds5

About (E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate

(E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate (PubChem CID 6998653) has the molecular formula C15H15N2O3- and a molecular weight of 271.30 g/mol. Its IUPAC name is (E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate
PubChem CID6998653
Molecular FormulaC15H15N2O3-
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name(E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate
SMILESC[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/C(=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-10(17-14(18)6-7-15(19)20)8-11-9-16-13-5-3-2-4-12(11)13/h2-7,9-10,16H,8H2,1H3,(H,17,18)(H,19,20)/p-1/b7-6+/t10-/m1/s1
InChIKeySLQNRQHXRVCIEX-VQCYPWCPSA-M
XLogP0.52
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 1162947
[2-[[(2S)-1-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]azanium
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2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 582689
N-[1-(1H-indol-3-yl)propan-2-yl]butanamide
CID 5022905
N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]-2-methoxyacetamide
CID 53348431
2,2-difluoro-N-[1-(1H-indol-3-yl)propan-2-yl]propanamide
CID 138693223
N-[1-(1H-indol-3-yl)propan-2-yl]pyridine-4-carboxamide
CID 3677874
N-[1-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 142880124
benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
CID 171634662
N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide
CID 2827451
4-[hydroxy(oxido)amino]-N-[1-(1H-indol-3-yl)propan-2-yl]benzamide
CID 163142785
N-[1-(1H-indol-3-yl)propan-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 2827377

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate (CID 6998653) is (E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate is C[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/C(=O)[O-].
What is the InChIKey of (E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate?
The InChIKey is SLQNRQHXRVCIEX-VQCYPWCPSA-M. The full InChI is InChI=1S/C15H16N2O3/c1-10(17-14(18)6-7-15(19)20)8-11-9-16-13-5-3-2-4-12(11)13/h2-7,9-10,16H,8H2,1H3,(H,17,18)(H,19,20)/p-1/b7-6+/t10-/m1/s1.
What are the key properties of (E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate?
(E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate has a molecular weight of 271.30 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 6998653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).